(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone

C22H24N4O2S — CID 171784133

IUPAC(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
SMILESCc1nc(OCc2ccc(C(=O)N3CC4CCC(N)C4C3)cc2)c2ccsc2n1
InChIInChI=1S/C22H24N4O2S/c1-13-24-20(17-8-9-29-21(17)25-13)28-12-14-2-4-15(5-3-14)22(27)26-10-16-6-7-19(23)18(16)11-26/h2-5,8-9,16,18-19H,6-7,10-12,23H2,1H3
InChIKeyOGEZOTATTVLROV-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.39
Rot. Bonds4

About (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone

(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone (PubChem CID 171784133) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
PubChem CID171784133
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
SMILESCc1nc(OCc2ccc(C(=O)N3CC4CCC(N)C4C3)cc2)c2ccsc2n1
InChIInChI=1S/C22H24N4O2S/c1-13-24-20(17-8-9-29-21(17)25-13)28-12-14-2-4-15(5-3-14)22(27)26-10-16-6-7-19(23)18(16)11-26/h2-5,8-9,16,18-19H,6-7,10-12,23H2,1H3
InChIKeyOGEZOTATTVLROV-UHFFFAOYSA-N
XLogP3.39
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone?
The IUPAC name of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone (CID 171784133) is (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone.
What is the SMILES notation for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone?
The canonical SMILES for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone is Cc1nc(OCc2ccc(C(=O)N3CC4CCC(N)C4C3)cc2)c2ccsc2n1.
What is the InChIKey of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone?
The InChIKey is OGEZOTATTVLROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13-24-20(17-8-9-29-21(17)25-13)28-12-14-2-4-15(5-3-14)22(27)26-10-16-6-7-19(23)18(16)11-26/h2-5,8-9,16,18-19H,6-7,10-12,23H2,1H3.
What are the key properties of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone?
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone has a molecular weight of 408.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone is sourced from PubChem (CID 171784133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).